propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

C27H26ClN5O3 — CID 129029586

IUPACpropyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc5cccnc5c4)nc3c2)CC1C
InChIInChI=1S/C27H26ClN5O3/c1-3-11-36-27(35)33-10-9-32(16-17(33)2)26(34)18-6-7-20-21(28)14-23(31-24(20)12-18)19-13-25-22(30-15-19)5-4-8-29-25/h4-8,12-15,17H,3,9-11,16H2,1-2H3
InChIKeyCQLVIXHITYNQQE-UHFFFAOYSA-N
MW503.99 g/mol
LogP5.19
Rot. Bonds4

About propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 129029586) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID129029586
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Namepropyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc5cccnc5c4)nc3c2)CC1C
InChIInChI=1S/C27H26ClN5O3/c1-3-11-36-27(35)33-10-9-32(16-17(33)2)26(34)18-6-7-20-21(28)14-23(31-24(20)12-18)19-13-25-22(30-15-19)5-4-8-29-25/h4-8,12-15,17H,3,9-11,16H2,1-2H3
InChIKeyCQLVIXHITYNQQE-UHFFFAOYSA-N
XLogP5.19
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (CID 129029586) is propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc5cccnc5c4)nc3c2)CC1C.
What is the InChIKey of propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CQLVIXHITYNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-3-11-36-27(35)33-10-9-32(16-17(33)2)26(34)18-6-7-20-21(28)14-23(31-24(20)12-18)19-13-25-22(30-15-19)5-4-8-29-25/h4-8,12-15,17H,3,9-11,16H2,1-2H3.
What are the key properties of propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 503.99 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129029586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).